Standard Compound Records

Database Entry: cq_00056

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester
Synonyms:D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester;643-13-0;C00085;[(2S,3S,4R)-3,4,5-trihydroxy-5-methylol-tetrahydrofuran-2-yl]methoxyphosphonic acid;[(2S,3S,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid;[(2S,3S,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid;HMDB00124;
Molecular Weight:260.135781
Formula:C6H13O9P
CAS:643-13-0
Isomeric SMILES:C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O
Canonical SMILES:C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O
InChI:InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1
Experimental Water Solubility:911 mg/mL [HMP experimental]
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 22.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.86 [Predicted by ALOGPS]; -5.1 [Predicted by PubChem via XLOGP]; -2.14 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00085
PubChem SID:3385
PubChem CID:439160
ChemIDplus:
CHEBI:15946
HMDB:|HMDB00124|
PDB Component ID:|FPC|
MetaCyc ID:|FRUCTOSE-6P|
UM-BBD ID:
BMRB ID:|D_fructose_6_phosphate|

NMR related

MMCD Experimental_NMR: expnmr_00043 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00124||

HMDB_EXPERIMENTAL_HSQC: HMDB00124||

HMDB_PREDICTED_HNMR: HMDB00124 ||

HMDB_PREDICTED_CNMR: HMDB00124 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3272321,25,24,133377.883.210N_AN_A
2O211727,281515N_AN_AN_AN_A
3C3252127,26,16,114471.682.595N_AN_A
4C2242027,22,9,101162.971.779N_AN_A
5C4282421,26,23,1866104.5117.268N_AN_A
6C3262225,28,17,125578.884.722N_AN_A
7O161325,288N_AN_AN_AN_A
8O221824,291414N_AN_AN_AN_A
9C2231928,15,7,82264.167.687N_AN_A
10O181528,41010N_AN_AN_AN_A
11O171426,399N_AN_AN_AN_A
12P292522,19,20,141616N_A18.042N_AN_A
13O151223,177N_AN_AN_AN_A
14O191629,51111N_AN_AN_AN_A
15O201629,61211N_AN_AN_AN_A
16O1411291311N_AN_AN_AN_A
17H131027N_AN_A3.915.142N_AN_A
18H11825N_AN_A3.655.138N_AN_A
19H9724N_AN_A4.0355.084N_AN_A
20H10724N_AN_A4.2855.242N_AN_A
21H12926N_AN_A3.735.441N_AN_A
22H7623N_AN_A3.6855.396N_AN_A
23H8623N_AN_A3.9353.587N_AN_A
24H2216N_AN_A4.810.743N_AN_A
25H4418N_AN_A2.01.623N_AN_A
26H3317N_AN_A4.811.485N_AN_A
27H1115N_AN_A4.785.318N_AN_A
28H5519N_AN_A2.03.553N_AN_A
29H6520N_AN_A2.07.170N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00124||

C12N14 Mass data:260.029718526
C13N14 Mass data:266.049847553
C12N15 Mass data:260.029718526
C13N15 Mass data:266.049847553

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ama; ana; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; ecu; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mba; mbo; mca; mhj; mhp; mhy; mja; mka; mle; mlo; mma; mmp; mmu; my; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; par; pcu; pfa; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; fx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; pm; yps; zmo; aau; aba; abo; ace; aeh; afu; aha; ape; art; azo; baf; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cpr; cya; cyb; dde; dge; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mac; mag; mav; mcp; mes; mfa; mkm; mmc; mmy; msm; mst; mta; mva; mxa; nar; nca; net; nha; nmu; pat; pca; pde; pen; pfo; plt; pmi; pna; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rru; rxy; saa; sab; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sfx; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tbd; tcx; tdn; ter; xla; ypa; ypm; ypn; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; bant191218; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; ecan269484; echa205920; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nequ228908; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pmar74546; pmul747; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; acr; ade; afm; ani; aor; aph; apl; bay; bbt; bcc; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; crp; csa; dno; dpkn; dre; dsy; dvl; ech; ecn; ecv; eli; ent; fps; ftn; ftw; gga; gur; hal; har; hha; hip; hiq; kra; lbj; lbu; lip; llm; lre; maq; mbb; mbn; mbu; mfl; mga; mge; mgi; mhu; mjl; mmo; mmr; mms; mmw; mpt; msi; mvn; nis; nmc; nse; oan; osa; pai; pap; pau; pcr; pic; pin; pmb; pmc; pme; pmf; pmg; ppd; ppf; prw; rci; rma; rpe; rrs; rsq; sai; sal; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; ssc; stp; sun; syr; syx; tan; tet; tme; tpt; uur; vco; vok; xau; xom; xtr; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_03536||cq_02985||cq_00747|
Comments: